MMsINC Database Search


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MMsINC code: MMs00054444

Type: Neutral
Formula: C₁₅H₁₈F₃NO₄

SMILES:

FC(F)(F)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(12(20)21)8-9-4-6-10(7-5-9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2623 kcal/mol

Physical Properties
Molecular Weight: 333.306 g/mol	logS: -3.70332	SlogP: 3.53727	Reactive groups: 0

Topological Properties
Globularity: 0.119116	Sterimol/B1: 2.14319	Sterimol/B2: 3.44669	Sterimol/B3: 4.88713
Sterimol/B4: 8.49139	Sterimol/L: 13.9279

Surface and Volume Properties
Accessible surface: 560.656	Positive charged surface: 284.286	Negative charged surface: 276.37	Volume: 285.625
Hydrophobic surface: 288.786	Hydrophilic surface: 271.87

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00054445
APOLLO-ZINC02569504